Entering Link 1 = C:\G03W\l1.exe PID= 4328. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevE.01 11-Sep-2007 14-Mar-2011 ****************************************** %chk=H:\Lab Reports\Year 3\Computational\3rdyearlab\Mini Project\molecule 3\chav as_mol3_freq.chk ------------------------------------------------------- # freq b3lyp/gen geom=connectivity pseudo=cards gfinput ------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/17=6,18=5,40=1/2; 3/5=7,11=2,16=1,17=8,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; --------------- molecule 3 freq --------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 P 0. -0.89992 -0.00147 N 1.30861 -0.03582 -0.00402 N -1.30856 -0.03572 -0.00391 Cl -0.00009 -2.16529 -1.63224 Cl 0. -2.15664 1.63632 P 2.7627 0.45159 -0.00103 P -2.76267 0.45162 -0.00101 Cl 3.85469 -0.19376 -1.6185 Cl 3.82534 -0.1314 1.65912 Cl 2.85982 2.49941 -0.03943 Cl -2.85984 2.4995 -0.03598 Cl -3.8535 -0.19104 -1.62033 Cl -3.82646 -0.13422 1.65741 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.000004 -0.899921 -0.001474 2 7 0 1.308610 -0.035823 -0.004019 3 7 0 -1.308557 -0.035722 -0.003905 4 17 0 -0.000086 -2.165294 -1.632240 5 17 0 0.000000 -2.156640 1.636318 6 15 0 2.762697 0.451594 -0.001025 7 15 0 -2.762673 0.451617 -0.001013 8 17 0 3.854686 -0.193761 -1.618501 9 17 0 3.825341 -0.131402 1.659120 10 17 0 2.859818 2.499414 -0.039434 11 17 0 -2.859840 2.499501 -0.035981 12 17 0 -3.853502 -0.191043 -1.620327 13 17 0 -3.826456 -0.134218 1.657407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 N 1.568165 0.000000 3 N 1.568170 2.617167 0.000000 4 Cl 2.064114 2.983025 2.983060 0.000000 5 Cl 2.064390 2.983459 2.983445 3.268569 0.000000 6 P 3.075567 1.533608 4.100316 4.140282 4.137182 7 P 3.075548 4.100360 1.533610 4.140170 4.137175 8 Cl 4.239348 3.018940 5.412114 4.329711 5.413441 9 Cl 4.240455 3.018129 5.397380 5.440924 4.328434 10 Cl 4.442466 2.972361 4.878886 5.698735 5.715378 11 Cl 4.442513 4.879023 2.972350 5.699697 5.714448 12 Cl 4.239415 5.411464 3.018889 4.329737 5.414682 13 Cl 4.240274 5.398048 3.018191 5.439499 4.328094 6 7 8 9 10 6 P 0.000000 7 P 5.525370 0.000000 8 Cl 2.055517 6.842676 0.000000 9 Cl 2.055524 6.818935 3.278345 0.000000 10 Cl 2.050482 5.983925 3.276646 3.276967 0.000000 11 Cl 5.983984 2.050486 7.405599 7.381508 5.719659 12 Cl 6.841726 2.055504 7.708189 8.350028 7.403138 13 Cl 6.819861 2.055528 8.350752 7.651798 7.383871 11 12 13 11 Cl 0.000000 12 Cl 3.276667 0.000000 13 Cl 3.276948 3.278338 0.000000 Stoichiometry Cl8N2P3(1+) Framework group C1[X(Cl8N2P3)] Deg. of freedom 33 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.000004 -0.899921 -0.001474 2 7 0 1.308610 -0.035823 -0.004019 3 7 0 -1.308557 -0.035722 -0.003905 4 17 0 -0.000086 -2.165294 -1.632240 5 17 0 0.000000 -2.156640 1.636318 6 15 0 2.762697 0.451594 -0.001025 7 15 0 -2.762673 0.451617 -0.001013 8 17 0 3.854686 -0.193761 -1.618501 9 17 0 3.825341 -0.131402 1.659120 10 17 0 2.859818 2.499414 -0.039434 11 17 0 -2.859840 2.499501 -0.035981 12 17 0 -3.853502 -0.191043 -1.620327 13 17 0 -3.826456 -0.134218 1.657407 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3695055 0.1359292 0.1276073 General basis read from cards: (5D, 7F) AO basis set in the form of general basis input: 1 0 S 6 1.00 0.000000000000 0.7749240000D+05 0.7810001470D-03 0.1160580000D+05 0.6068001142D-02 0.2645960000D+04 0.3116000587D-01 0.7549760000D+03 0.1234310232D+00 0.2487550000D+03 0.3782090712D+00 0.9115650000D+02 0.5632621060D+00 S 3 1.00 0.000000000000 0.9115650000D+02 0.1602550115D+00 0.3622570000D+02 0.6276470449D+00 0.1521130000D+02 0.2638490189D+00 S 1 1.00 0.000000000000 0.4794170000D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.1807930000D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.3568160000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1147830000D+00 0.1000000000D+01 P 4 1.00 0.000000000000 0.3848430000D+03 0.9205998880D-02 0.9055210000D+02 0.6987399150D-01 0.2913390000D+02 0.2924699644D+00 0.1088620000D+02 0.7281029114D+00 P 2 1.00 0.000000000000 0.4352590000D+01 0.6283488727D+00 0.1777060000D+01 0.4280439133D+00 P 1 1.00 0.000000000000 0.6970050000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.2535320000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.6849300000D-01 0.1000000000D+01 D 1 1.00 0.000000000000 0.5500000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.6293480000D+04 0.1969788147D-02 0.9490440000D+03 0.1496128592D-01 0.2187760000D+03 0.7350053084D-01 0.6369160000D+02 0.2489367658D+00 0.1882820000D+02 0.6024594331D+00 0.2720230000D+01 0.2562017589D+00 SP 3 1.00 0.000000000000 0.3063310000D+02 0.1119060795D+00 0.3831191864D-01 0.7026140000D+01 0.9216666549D+00 0.2374031155D+00 0.2112050000D+01 -0.2569191826D-02 0.8175923978D+00 SP 1 1.00 0.000000000000 0.6840090000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.2008780000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.9130000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.6293480000D+04 0.1969788147D-02 0.9490440000D+03 0.1496128592D-01 0.2187760000D+03 0.7350053084D-01 0.6369160000D+02 0.2489367658D+00 0.1882820000D+02 0.6024594331D+00 0.2720230000D+01 0.2562017589D+00 SP 3 1.00 0.000000000000 0.3063310000D+02 0.1119060795D+00 0.3831191864D-01 0.7026140000D+01 0.9216666549D+00 0.2374031155D+00 0.2112050000D+01 -0.2569191826D-02 0.8175923978D+00 SP 1 1.00 0.000000000000 0.6840090000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.2008780000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.9130000000D+00 0.1000000000D+01 **** 4 0 S 2 1.00 0.000000000000 0.2231000000D+01 -0.4900589089D+00 0.4720000000D+00 0.1254268423D+01 S 1 1.00 0.000000000000 0.1631000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.6296000000D+01 -0.6356409792D-01 0.6333000000D+00 0.1014135467D+01 P 1 1.00 0.000000000000 0.1819000000D+00 0.1000000000D+01 **** 5 0 S 2 1.00 0.000000000000 0.2231000000D+01 -0.4900589089D+00 0.4720000000D+00 0.1254268423D+01 S 1 1.00 0.000000000000 0.1631000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.6296000000D+01 -0.6356409792D-01 0.6333000000D+00 0.1014135467D+01 P 1 1.00 0.000000000000 0.1819000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.7749240000D+05 0.7810001470D-03 0.1160580000D+05 0.6068001142D-02 0.2645960000D+04 0.3116000587D-01 0.7549760000D+03 0.1234310232D+00 0.2487550000D+03 0.3782090712D+00 0.9115650000D+02 0.5632621060D+00 S 3 1.00 0.000000000000 0.9115650000D+02 0.1602550115D+00 0.3622570000D+02 0.6276470449D+00 0.1521130000D+02 0.2638490189D+00 S 1 1.00 0.000000000000 0.4794170000D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.1807930000D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.3568160000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1147830000D+00 0.1000000000D+01 P 4 1.00 0.000000000000 0.3848430000D+03 0.9205998880D-02 0.9055210000D+02 0.6987399150D-01 0.2913390000D+02 0.2924699644D+00 0.1088620000D+02 0.7281029114D+00 P 2 1.00 0.000000000000 0.4352590000D+01 0.6283488727D+00 0.1777060000D+01 0.4280439133D+00 P 1 1.00 0.000000000000 0.6970050000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.2535320000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.6849300000D-01 0.1000000000D+01 D 1 1.00 0.000000000000 0.5500000000D+00 0.1000000000D+01 **** 7 0 S 6 1.00 0.000000000000 0.7749240000D+05 0.7810001470D-03 0.1160580000D+05 0.6068001142D-02 0.2645960000D+04 0.3116000587D-01 0.7549760000D+03 0.1234310232D+00 0.2487550000D+03 0.3782090712D+00 0.9115650000D+02 0.5632621060D+00 S 3 1.00 0.000000000000 0.9115650000D+02 0.1602550115D+00 0.3622570000D+02 0.6276470449D+00 0.1521130000D+02 0.2638490189D+00 S 1 1.00 0.000000000000 0.4794170000D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.1807930000D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.3568160000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1147830000D+00 0.1000000000D+01 P 4 1.00 0.000000000000 0.3848430000D+03 0.9205998880D-02 0.9055210000D+02 0.6987399150D-01 0.2913390000D+02 0.2924699644D+00 0.1088620000D+02 0.7281029114D+00 P 2 1.00 0.000000000000 0.4352590000D+01 0.6283488727D+00 0.1777060000D+01 0.4280439133D+00 P 1 1.00 0.000000000000 0.6970050000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.2535320000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.6849300000D-01 0.1000000000D+01 D 1 1.00 0.000000000000 0.5500000000D+00 0.1000000000D+01 **** 8 0 S 2 1.00 0.000000000000 0.2231000000D+01 -0.4900589089D+00 0.4720000000D+00 0.1254268423D+01 S 1 1.00 0.000000000000 0.1631000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.6296000000D+01 -0.6356409792D-01 0.6333000000D+00 0.1014135467D+01 P 1 1.00 0.000000000000 0.1819000000D+00 0.1000000000D+01 **** 9 0 S 2 1.00 0.000000000000 0.2231000000D+01 -0.4900589089D+00 0.4720000000D+00 0.1254268423D+01 S 1 1.00 0.000000000000 0.1631000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.6296000000D+01 -0.6356409792D-01 0.6333000000D+00 0.1014135467D+01 P 1 1.00 0.000000000000 0.1819000000D+00 0.1000000000D+01 **** 10 0 S 2 1.00 0.000000000000 0.2231000000D+01 -0.4900589089D+00 0.4720000000D+00 0.1254268423D+01 S 1 1.00 0.000000000000 0.1631000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.6296000000D+01 -0.6356409792D-01 0.6333000000D+00 0.1014135467D+01 P 1 1.00 0.000000000000 0.1819000000D+00 0.1000000000D+01 **** 11 0 S 2 1.00 0.000000000000 0.2231000000D+01 -0.4900589089D+00 0.4720000000D+00 0.1254268423D+01 S 1 1.00 0.000000000000 0.1631000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.6296000000D+01 -0.6356409792D-01 0.6333000000D+00 0.1014135467D+01 P 1 1.00 0.000000000000 0.1819000000D+00 0.1000000000D+01 **** 12 0 S 2 1.00 0.000000000000 0.2231000000D+01 -0.4900589089D+00 0.4720000000D+00 0.1254268423D+01 S 1 1.00 0.000000000000 0.1631000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.6296000000D+01 -0.6356409792D-01 0.6333000000D+00 0.1014135467D+01 P 1 1.00 0.000000000000 0.1819000000D+00 0.1000000000D+01 **** 13 0 S 2 1.00 0.000000000000 0.2231000000D+01 -0.4900589089D+00 0.4720000000D+00 0.1254268423D+01 S 1 1.00 0.000000000000 0.1631000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.6296000000D+01 -0.6356409792D-01 0.6333000000D+00 0.1014135467D+01 P 1 1.00 0.000000000000 0.1819000000D+00 0.1000000000D+01 **** =================================================================================================================================== Pseudopotential Parameters =================================================================================================================================== Center Atomic Valence Angular Power Coordinates Number Number Electrons Momentum of R Exponent Coefficient X Y Z =================================================================================================================================== 1 15 -0.000008 -1.700604 -0.002786 No pseudopotential on this center. 2 7 2.472914 -0.067696 -0.007595 No pseudopotential on this center. 3 7 -2.472814 -0.067505 -0.007379 No pseudopotential on this center. 4 17 7 -0.000163 -4.091813 -3.084487 D and up 1 94.8130000 -10.00000000 2 165.6440000 66.27291700 2 30.8317000 -28.96859500 2 10.5841000 -12.86633700 2 3.7704000 -1.71021700 S - D 0 128.8391000 3.00000000 1 120.3786000 12.85285100 2 63.5622000 275.67239800 2 18.0695000 115.67771200 2 3.8142000 35.06060900 P - D 0 216.5263000 5.00000000 1 46.5723000 7.47948600 2 147.4685000 613.03200000 2 48.9869000 280.80068500 2 13.2096000 107.87882400 2 3.1831000 15.34395600 5 17 7 0.000000 -4.075459 3.092193 D and up 1 94.8130000 -10.00000000 2 165.6440000 66.27291700 2 30.8317000 -28.96859500 2 10.5841000 -12.86633700 2 3.7704000 -1.71021700 S - D 0 128.8391000 3.00000000 1 120.3786000 12.85285100 2 63.5622000 275.67239800 2 18.0695000 115.67771200 2 3.8142000 35.06060900 P - D 0 216.5263000 5.00000000 1 46.5723000 7.47948600 2 147.4685000 613.03200000 2 48.9869000 280.80068500 2 13.2096000 107.87882400 2 3.1831000 15.34395600 6 15 5.220741 0.853389 -0.001937 No pseudopotential on this center. 7 15 -5.220695 0.853433 -0.001914 No pseudopotential on this center. 8 17 7 7.284301 -0.366156 -3.058524 D and up 1 94.8130000 -10.00000000 2 165.6440000 66.27291700 2 30.8317000 -28.96859500 2 10.5841000 -12.86633700 2 3.7704000 -1.71021700 S - D 0 128.8391000 3.00000000 1 120.3786000 12.85285100 2 63.5622000 275.67239800 2 18.0695000 115.67771200 2 3.8142000 35.06060900 P - D 0 216.5263000 5.00000000 1 46.5723000 7.47948600 2 147.4685000 613.03200000 2 48.9869000 280.80068500 2 13.2096000 107.87882400 2 3.1831000 15.34395600 9 17 7 7.228847 -0.248314 3.135282 D and up 1 94.8130000 -10.00000000 2 165.6440000 66.27291700 2 30.8317000 -28.96859500 2 10.5841000 -12.86633700 2 3.7704000 -1.71021700 S - D 0 128.8391000 3.00000000 1 120.3786000 12.85285100 2 63.5622000 275.67239800 2 18.0695000 115.67771200 2 3.8142000 35.06060900 P - D 0 216.5263000 5.00000000 1 46.5723000 7.47948600 2 147.4685000 613.03200000 2 48.9869000 280.80068500 2 13.2096000 107.87882400 2 3.1831000 15.34395600 10 17 7 5.404273 4.723208 -0.074520 D and up 1 94.8130000 -10.00000000 2 165.6440000 66.27291700 2 30.8317000 -28.96859500 2 10.5841000 -12.86633700 2 3.7704000 -1.71021700 S - D 0 128.8391000 3.00000000 1 120.3786000 12.85285100 2 63.5622000 275.67239800 2 18.0695000 115.67771200 2 3.8142000 35.06060900 P - D 0 216.5263000 5.00000000 1 46.5723000 7.47948600 2 147.4685000 613.03200000 2 48.9869000 280.80068500 2 13.2096000 107.87882400 2 3.1831000 15.34395600 11 17 7 -5.404314 4.723373 -0.067994 D and up 1 94.8130000 -10.00000000 2 165.6440000 66.27291700 2 30.8317000 -28.96859500 2 10.5841000 -12.86633700 2 3.7704000 -1.71021700 S - D 0 128.8391000 3.00000000 1 120.3786000 12.85285100 2 63.5622000 275.67239800 2 18.0695000 115.67771200 2 3.8142000 35.06060900 P - D 0 216.5263000 5.00000000 1 46.5723000 7.47948600 2 147.4685000 613.03200000 2 48.9869000 280.80068500 2 13.2096000 107.87882400 2 3.1831000 15.34395600 12 17 7 -7.282064 -0.361019 -3.061974 D and up 1 94.8130000 -10.00000000 2 165.6440000 66.27291700 2 30.8317000 -28.96859500 2 10.5841000 -12.86633700 2 3.7704000 -1.71021700 S - D 0 128.8391000 3.00000000 1 120.3786000 12.85285100 2 63.5622000 275.67239800 2 18.0695000 115.67771200 2 3.8142000 35.06060900 P - D 0 216.5263000 5.00000000 1 46.5723000 7.47948600 2 147.4685000 613.03200000 2 48.9869000 280.80068500 2 13.2096000 107.87882400 2 3.1831000 15.34395600 13 17 7 -7.230954 -0.253635 3.132045 D and up 1 94.8130000 -10.00000000 2 165.6440000 66.27291700 2 30.8317000 -28.96859500 2 10.5841000 -12.86633700 2 3.7704000 -1.71021700 S - D 0 128.8391000 3.00000000 1 120.3786000 12.85285100 2 63.5622000 275.67239800 2 18.0695000 115.67771200 2 3.8142000 35.06060900 P - D 0 216.5263000 5.00000000 1 46.5723000 7.47948600 2 147.4685000 613.03200000 2 48.9869000 280.80068500 2 13.2096000 107.87882400 2 3.1831000 15.34395600 =================================================================================================================================== There are 178 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 178 basis functions, 298 primitive gaussians, 183 cartesian basis functions 57 alpha electrons 57 beta electrons nuclear repulsion energy 942.2776311174 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3081 NPrTT= 10138 LenC2= 2877 LenP2D= 7118. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 178 RedAO= T NBF= 178 NBsUse= 178 1.00D-06 NBFU= 178 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 6.85D-02 ExpMax= 7.75D+04 ExpMxC= 2.65D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1253.07423290 A.U. after 14 cycles Convg = 0.2867D-08 -V/T = 2.0652 S**2 = 0.0000 Range of M.O.s used for correlation: 1 178 NBasis= 178 NAE= 57 NBE= 57 NFC= 0 NFV= 0 NROrb= 178 NOA= 57 NOB= 57 NVA= 121 NVB= 121 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3081 NPrTT= 10138 LenC2= 2877 LenP2D= 7118. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 14 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. DoAtom=TTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 42 IRICut= 42 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 42 degrees of freedom in the 1st order CPHF. 39 vectors were produced by pass 0. AX will form 39 AO Fock derivatives at one time. 39 vectors were produced by pass 1. 39 vectors were produced by pass 2. 39 vectors were produced by pass 3. 39 vectors were produced by pass 4. 39 vectors were produced by pass 5. 16 vectors were produced by pass 6. 4 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 2.54D-15 Conv= 1.00D-12. Inverted reduced A of dimension 254 with in-core refinement. Isotropic polarizability for W= 0.000000 142.51 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -77.42525 -77.42525 -77.41923 -14.50601 -14.50601 Alpha occ. eigenvalues -- -6.90744 -6.90740 -6.89932 -5.06949 -5.06949 Alpha occ. eigenvalues -- -5.06947 -5.06947 -5.06752 -5.06752 -5.06225 Alpha occ. eigenvalues -- -5.06125 -5.05965 -1.15969 -1.13050 -1.09038 Alpha occ. eigenvalues -- -1.04259 -1.02410 -1.02043 -1.02030 -1.01985 Alpha occ. eigenvalues -- -1.01970 -1.00811 -0.89012 -0.82032 -0.72724 Alpha occ. eigenvalues -- -0.70455 -0.67712 -0.66113 -0.64622 -0.64459 Alpha occ. eigenvalues -- -0.64346 -0.62405 -0.55008 -0.54313 -0.54235 Alpha occ. eigenvalues -- -0.54009 -0.53474 -0.53382 -0.52844 -0.52806 Alpha occ. eigenvalues -- -0.52772 -0.52417 -0.52306 -0.50978 -0.50378 Alpha occ. eigenvalues -- -0.49914 -0.49652 -0.49564 -0.49563 -0.48339 Alpha occ. eigenvalues -- -0.47984 -0.47652 Alpha virt. eigenvalues -- -0.27133 -0.26305 -0.23396 -0.21891 -0.18091 Alpha virt. eigenvalues -- -0.17230 -0.16857 -0.11148 -0.09766 -0.08774 Alpha virt. eigenvalues -- -0.06396 -0.05131 -0.03315 -0.02796 0.01179 Alpha virt. eigenvalues -- 0.02338 0.03183 0.03315 0.07273 0.08695 Alpha virt. eigenvalues -- 0.09208 0.17428 0.29438 0.31650 0.32653 Alpha virt. eigenvalues -- 0.34628 0.35026 0.35505 0.36804 0.38142 Alpha virt. eigenvalues -- 0.42097 0.42347 0.42397 0.43173 0.43351 Alpha virt. eigenvalues -- 0.48953 0.49358 0.49603 0.53151 0.53505 Alpha virt. eigenvalues -- 0.54255 0.54488 0.56432 0.56624 0.57712 Alpha virt. eigenvalues -- 0.58155 0.58326 0.59332 0.59603 0.60132 Alpha virt. eigenvalues -- 0.60615 0.61199 0.62958 0.64763 0.65207 Alpha virt. eigenvalues -- 0.66118 0.66177 0.66777 0.68370 0.68622 Alpha virt. eigenvalues -- 0.71542 0.72182 0.72820 0.73120 0.74428 Alpha virt. eigenvalues -- 0.79191 0.86344 0.89583 0.89887 0.98576 Alpha virt. eigenvalues -- 1.08662 1.25946 1.26992 1.27972 1.29470 Alpha virt. eigenvalues -- 1.30184 1.31905 1.35722 1.38407 1.48941 Alpha virt. eigenvalues -- 1.75728 1.76244 1.76800 1.78623 1.96477 Alpha virt. eigenvalues -- 1.99752 2.01128 2.19134 2.64467 2.75114 Alpha virt. eigenvalues -- 3.54246 3.56845 3.57444 3.58552 3.96223 Alpha virt. eigenvalues -- 4.08159 6.31643 6.63491 6.83443 7.60961 Alpha virt. eigenvalues -- 7.91918 7.94247 8.10569 8.49220 9.38517 Alpha virt. eigenvalues -- 10.22386 10.68618 13.51154 13.51817 13.52939 Alpha virt. eigenvalues -- 13.53265 13.60008 13.66234 13.67348 13.70676 Alpha virt. eigenvalues -- 13.79822 35.12786 35.14636 162.50474 162.77408 Alpha virt. eigenvalues -- 162.94197 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 P 12.979015 0.377290 0.377296 0.334670 0.334367 -0.123224 2 N 0.377290 7.184574 -0.051563 -0.050331 -0.050287 0.388083 3 N 0.377296 -0.051563 7.184571 -0.050327 -0.050289 0.000449 4 Cl 0.334670 -0.050331 -0.050327 6.819709 -0.042564 -0.005886 5 Cl 0.334367 -0.050287 -0.050289 -0.042564 6.820313 -0.005852 6 P -0.123224 0.388083 0.000449 -0.005886 -0.005852 13.329724 7 P -0.123218 0.000449 0.388082 -0.005883 -0.005856 -0.001052 8 Cl -0.005026 -0.046020 -0.000009 0.000552 -0.000013 0.274966 9 Cl -0.005110 -0.046127 -0.000009 -0.000013 0.000554 0.275240 10 Cl -0.005366 -0.051874 0.000087 -0.000009 -0.000009 0.285674 11 Cl -0.005366 0.000087 -0.051875 -0.000009 -0.000009 0.000050 12 Cl -0.005030 -0.000009 -0.046027 0.000552 -0.000013 -0.000013 13 Cl -0.005107 -0.000009 -0.046119 -0.000013 0.000554 -0.000015 7 8 9 10 11 12 1 P -0.123218 -0.005026 -0.005110 -0.005366 -0.005366 -0.005030 2 N 0.000449 -0.046020 -0.046127 -0.051874 0.000087 -0.000009 3 N 0.388082 -0.000009 -0.000009 0.000087 -0.051875 -0.046027 4 Cl -0.005883 0.000552 -0.000013 -0.000009 -0.000009 0.000552 5 Cl -0.005856 -0.000013 0.000554 -0.000009 -0.000009 -0.000013 6 P -0.001052 0.274966 0.275240 0.285674 0.000050 -0.000013 7 P 13.329732 -0.000013 -0.000015 0.000050 0.285676 0.274978 8 Cl -0.000013 6.810681 -0.038963 -0.039887 0.000000 0.000000 9 Cl -0.000015 -0.038963 6.810613 -0.039863 0.000000 0.000000 10 Cl 0.000050 -0.039887 -0.039863 6.802947 -0.000002 0.000000 11 Cl 0.285676 0.000000 0.000000 -0.000002 6.802946 -0.039886 12 Cl 0.274978 0.000000 0.000000 0.000000 -0.039886 6.810668 13 Cl 0.275222 0.000000 0.000000 0.000000 -0.039864 -0.038963 13 1 P -0.005107 2 N -0.000009 3 N -0.046119 4 Cl -0.000013 5 Cl 0.000554 6 P -0.000015 7 P 0.275222 8 Cl 0.000000 9 Cl 0.000000 10 Cl 0.000000 11 Cl -0.039864 12 Cl -0.038963 13 Cl 6.810626 Mulliken atomic charges: 1 1 P 0.874810 2 N -0.654263 3 N -0.654267 4 Cl -0.000448 5 Cl -0.000895 6 P 0.581855 7 P 0.581848 8 Cl 0.043733 9 Cl 0.043693 10 Cl 0.048251 11 Cl 0.048252 12 Cl 0.043743 13 Cl 0.043689 Sum of Mulliken charges= 1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 P 0.874810 2 N -0.654263 3 N -0.654267 4 Cl -0.000448 5 Cl -0.000895 6 P 0.581855 7 P 0.581848 8 Cl 0.043733 9 Cl 0.043693 10 Cl 0.048251 11 Cl 0.048252 12 Cl 0.043743 13 Cl 0.043689 Sum of Mulliken charges= 1.00000 APT atomic charges: 1 1 P 3.192074 2 N -2.049374 3 N -2.049330 4 Cl -0.464921 5 Cl -0.465542 6 P 2.658683 7 P 2.658648 8 Cl -0.420378 9 Cl -0.419800 10 Cl -0.399945 11 Cl -0.399934 12 Cl -0.420355 13 Cl -0.419826 Sum of APT charges= 1.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 P 3.192074 2 N -2.049374 3 N -2.049330 4 Cl -0.464921 5 Cl -0.465542 6 P 2.658683 7 P 2.658648 8 Cl -0.420378 9 Cl -0.419800 10 Cl -0.399945 11 Cl -0.399934 12 Cl -0.420355 13 Cl -0.419826 Sum of APT charges= 1.00000 Electronic spatial extent (au): = 4078.1891 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.7568 Z= -0.0009 Tot= 0.7568 Quadrupole moment (field-independent basis, Debye-Ang): XX= -100.2458 YY= -134.2404 ZZ= -136.1616 XY= 0.0001 XZ= 0.0003 YZ= 0.0042 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 23.3035 YY= -10.6911 ZZ= -12.6124 XY= 0.0001 XZ= 0.0003 YZ= 0.0042 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0009 YYY= 15.5538 ZZZ= 0.5142 XYY= -0.0003 XXY= 15.1984 XXZ= -0.1367 XZZ= -0.0005 YZZ= -6.6566 YYZ= -0.4235 XYZ= 0.0057 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6190.1267 YYYY= -1683.7026 ZZZZ= -1213.9162 XXXY= -0.0030 XXXZ= -0.0379 YYYX= -0.0043 YYYZ= -1.1527 ZZZX= 0.0965 ZZZY= 0.4130 XXYY= -1360.4007 XXZZ= -1226.7110 YYZZ= -490.6341 XXYZ= 1.2068 YYXZ= -0.0675 ZZXY= 0.0059 N-N= 9.422776311174D+02 E-N=-4.794634952837D+03 KE= 1.176417130167D+03 Exact polarizability: 158.211 0.000 135.364 0.000 0.012 133.969 Approx polarizability: 187.544 0.000 210.525 0.000 -0.002 223.503 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3081 NPrTT= 10138 LenC2= 3074 LenP2D= 9440. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Full mass-weighted force constant matrix: Low frequencies --- -4.6812 -2.6859 -2.2699 -0.0014 0.0012 0.0020 Low frequencies --- 4.1216 4.2039 18.4972 Diagonal vibrational polarizability: 118.5201669 55.6423184 78.9699203 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 3.0262 3.8055 18.4971 Red. masses -- 34.8884 34.7365 31.5525 Frc consts -- 0.0002 0.0003 0.0064 IR Inten -- 0.0000 0.0154 0.0048 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.01 0.00 0.00 0.16 0.00 0.26 0.00 2 7 0.00 0.00 -0.04 0.00 0.00 0.05 0.00 0.27 0.00 3 7 0.00 0.00 0.04 0.00 0.00 0.05 0.00 0.27 0.00 4 17 -0.04 -0.01 0.02 0.00 -0.21 0.33 0.00 0.26 -0.01 5 17 0.04 0.01 0.02 0.00 0.22 0.32 0.00 0.25 0.00 6 15 0.00 0.00 -0.05 0.00 0.00 -0.06 0.10 -0.01 0.00 7 15 0.00 0.00 0.04 0.00 0.00 -0.06 -0.10 -0.01 0.00 8 17 0.10 -0.31 0.14 -0.20 0.21 -0.28 -0.02 -0.22 0.00 9 17 -0.10 0.32 0.13 0.21 -0.22 -0.27 -0.01 -0.21 0.00 10 17 0.00 -0.01 -0.45 0.00 0.00 0.20 0.47 -0.04 0.00 11 17 0.00 0.01 0.46 0.00 0.00 0.15 -0.47 -0.04 0.00 12 17 0.12 0.34 -0.17 0.19 0.17 -0.26 0.02 -0.22 0.00 13 17 -0.12 -0.34 -0.16 -0.20 -0.18 -0.25 0.01 -0.21 0.00 4 5 6 A A A Frequencies -- 28.9147 31.0193 38.8075 Red. masses -- 28.7517 26.6765 29.2608 Frc consts -- 0.0142 0.0151 0.0260 IR Inten -- 0.0224 0.0042 0.0000 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 -0.20 0.01 0.00 0.00 0.00 0.00 0.00 2 7 0.00 0.00 -0.38 -0.22 0.38 0.00 0.00 0.00 0.37 3 7 0.00 0.00 -0.38 -0.22 -0.38 0.00 0.00 0.00 -0.37 4 17 0.00 -0.33 0.08 0.36 0.00 0.00 0.45 0.00 0.00 5 17 0.00 0.34 0.07 0.35 0.00 0.00 -0.46 0.00 0.00 6 15 0.00 0.00 -0.08 -0.10 0.09 0.00 0.00 0.00 0.10 7 15 0.00 0.00 -0.08 -0.10 -0.09 0.00 0.00 0.00 -0.10 8 17 0.28 0.13 0.07 -0.21 -0.10 0.00 -0.24 -0.11 -0.03 9 17 -0.29 -0.14 0.07 -0.20 -0.10 0.00 0.25 0.11 -0.03 10 17 0.01 0.00 0.10 0.23 0.06 0.00 -0.01 0.00 -0.04 11 17 -0.01 0.00 0.10 0.23 -0.06 0.00 -0.01 0.00 0.04 12 17 -0.28 0.13 0.07 -0.21 0.10 0.00 -0.24 0.11 0.03 13 17 0.29 -0.14 0.07 -0.20 0.10 0.00 0.25 -0.11 0.03 7 8 9 A A A Frequencies -- 125.4528 125.7241 140.2464 Red. masses -- 34.5521 33.8327 34.8068 Frc consts -- 0.3204 0.3151 0.4034 IR Inten -- 0.0001 0.3267 0.1351 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.00 0.00 0.04 0.00 0.00 0.00 0.00 2 7 0.00 0.00 0.08 0.12 -0.09 0.00 0.04 -0.02 0.00 3 7 0.00 0.00 -0.08 -0.12 -0.09 0.00 0.04 0.02 0.00 4 17 -0.42 0.00 0.00 -0.01 0.15 -0.08 -0.33 0.00 0.00 5 17 0.41 0.00 0.00 0.01 0.15 0.08 -0.34 0.00 0.00 6 15 0.00 0.00 0.13 0.14 -0.09 0.00 0.02 0.09 0.00 7 15 0.00 0.00 -0.13 -0.14 -0.09 0.00 0.02 -0.09 0.00 8 17 -0.27 -0.22 0.06 0.43 0.01 0.14 -0.10 0.19 -0.12 9 17 0.26 0.22 0.06 0.43 0.00 -0.13 -0.10 0.20 0.11 10 17 0.00 0.00 0.25 -0.08 -0.08 0.00 0.50 0.09 0.00 11 17 0.00 0.00 -0.25 0.08 -0.08 -0.01 0.50 -0.09 0.00 12 17 -0.25 0.22 -0.06 -0.44 0.02 0.14 -0.10 -0.20 0.12 13 17 0.27 -0.22 -0.06 -0.42 0.00 -0.13 -0.10 -0.20 -0.11 10 11 12 A A A Frequencies -- 148.4436 157.5556 188.8885 Red. masses -- 34.7393 32.5100 30.7773 Frc consts -- 0.4510 0.4755 0.6470 IR Inten -- 0.0195 0.2663 3.8255 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 -0.07 0.00 0.00 0.00 -0.26 0.00 0.18 0.00 2 7 0.04 -0.06 0.00 0.00 0.00 -0.23 -0.08 0.29 0.00 3 7 -0.04 -0.06 0.00 0.00 0.00 -0.23 0.08 0.29 0.00 4 17 0.00 -0.39 0.22 0.00 -0.23 -0.13 0.00 -0.19 0.31 5 17 0.00 -0.39 -0.22 0.00 0.22 -0.13 0.00 -0.19 -0.31 6 15 0.04 0.03 0.00 0.00 0.00 -0.02 -0.04 0.18 0.00 7 15 -0.04 0.03 0.00 0.00 0.00 -0.02 0.04 0.18 0.00 8 17 0.13 0.20 -0.02 -0.14 -0.29 0.00 0.03 -0.18 0.21 9 17 0.12 0.19 0.02 0.16 0.29 -0.02 0.04 -0.20 -0.20 10 17 0.42 0.03 0.00 0.00 0.01 0.37 -0.15 0.21 -0.01 11 17 -0.42 0.03 0.00 0.00 0.01 0.37 0.15 0.21 -0.01 12 17 -0.13 0.20 -0.02 0.14 -0.29 0.00 -0.03 -0.18 0.21 13 17 -0.12 0.19 0.02 -0.15 0.29 -0.01 -0.04 -0.20 -0.20 13 14 15 A A A Frequencies -- 193.1574 199.1984 232.9675 Red. masses -- 30.0644 30.9682 34.0450 Frc consts -- 0.6609 0.7240 1.0887 IR Inten -- 1.9364 0.0014 3.0382 Atom AN X Y Z X Y Z X Y Z 1 15 0.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.28 2 7 0.20 -0.26 0.00 0.00 0.00 0.29 0.00 0.00 0.04 3 7 0.20 0.26 0.00 0.00 0.00 -0.29 0.00 0.00 0.04 4 17 0.18 0.00 0.00 -0.18 0.00 0.00 0.00 0.29 0.17 5 17 0.18 0.00 0.00 0.18 0.00 0.00 0.00 -0.28 0.18 6 15 0.14 -0.17 0.00 0.00 0.00 0.25 0.00 0.00 -0.26 7 15 0.14 0.17 0.00 0.00 0.00 -0.25 0.00 0.00 -0.26 8 17 -0.16 0.07 -0.32 -0.13 0.25 0.12 0.24 -0.17 -0.15 9 17 -0.17 0.08 0.31 0.13 -0.25 0.14 -0.24 0.16 -0.17 10 17 -0.09 -0.20 0.00 0.00 -0.01 -0.36 0.00 0.01 0.24 11 17 -0.09 0.20 0.00 0.00 0.01 0.36 0.00 0.01 0.24 12 17 -0.16 -0.07 0.32 -0.13 -0.25 -0.12 -0.24 -0.17 -0.15 13 17 -0.17 -0.08 -0.31 0.13 0.25 -0.13 0.24 0.16 -0.17 16 17 18 A A A Frequencies -- 244.0296 247.3191 321.7344 Red. masses -- 30.0938 32.2576 29.7754 Frc consts -- 1.0559 1.1625 1.8159 IR Inten -- 52.2012 0.0186 7.3179 Atom AN X Y Z X Y Z X Y Z 1 15 -0.32 0.00 0.00 0.00 0.34 0.00 0.00 -0.04 0.00 2 7 -0.29 0.02 0.00 0.08 0.19 0.00 0.23 -0.25 0.00 3 7 -0.29 -0.02 0.00 -0.08 0.19 0.00 -0.23 -0.26 0.00 4 17 0.13 0.00 0.00 0.00 0.04 0.37 0.00 -0.08 -0.12 5 17 0.13 0.00 0.00 0.00 0.04 -0.37 0.00 -0.08 0.12 6 15 -0.23 -0.22 0.00 0.20 -0.13 0.00 0.18 0.10 0.00 7 15 -0.23 0.22 0.00 -0.20 -0.13 0.00 -0.18 0.10 0.00 8 17 0.11 0.20 0.07 0.04 0.01 -0.26 0.07 -0.15 -0.22 9 17 0.10 0.20 -0.08 0.03 0.03 0.26 0.07 -0.14 0.23 10 17 0.12 -0.34 0.01 -0.18 -0.18 0.00 -0.02 0.41 -0.01 11 17 0.12 0.34 -0.01 0.18 -0.18 0.00 0.02 0.41 -0.01 12 17 0.11 -0.20 -0.07 -0.04 0.01 -0.26 -0.07 -0.15 -0.22 13 17 0.10 -0.20 0.07 -0.03 0.03 0.26 -0.07 -0.14 0.23 19 20 21 A A A Frequencies -- 323.8569 342.6290 377.6195 Red. masses -- 18.0820 16.5862 18.1848 Frc consts -- 1.1174 1.1472 1.5278 IR Inten -- 35.9299 0.0005 11.1347 Atom AN X Y Z X Y Z X Y Z 1 15 0.12 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 2 7 -0.21 0.60 -0.01 0.00 0.00 0.66 0.05 -0.10 0.62 3 7 -0.21 -0.60 0.01 0.00 0.00 -0.66 -0.05 -0.10 0.62 4 17 -0.12 0.00 0.00 -0.09 0.00 0.00 0.00 -0.17 -0.10 5 17 -0.12 0.00 0.00 0.09 0.00 0.00 0.00 0.24 -0.21 6 15 0.07 -0.02 0.00 0.00 0.00 -0.03 0.00 0.00 0.01 7 15 0.07 0.02 0.00 0.00 0.00 0.03 0.00 0.00 0.01 8 17 0.09 -0.01 -0.15 0.13 -0.03 -0.09 0.08 -0.02 -0.05 9 17 0.09 0.00 0.15 -0.13 0.03 -0.09 -0.11 0.02 -0.09 10 17 -0.08 -0.08 0.00 0.00 0.00 0.04 0.01 0.01 0.02 11 17 -0.08 0.08 0.00 0.00 0.00 -0.04 -0.01 0.01 0.02 12 17 0.09 0.01 0.15 0.13 0.03 0.09 -0.08 -0.02 -0.05 13 17 0.09 0.00 -0.15 -0.13 -0.03 0.09 0.11 0.02 -0.09 22 23 24 A A A Frequencies -- 377.9294 392.2632 465.2893 Red. masses -- 19.7503 31.0761 27.7733 Frc consts -- 1.6621 2.8173 3.5426 IR Inten -- 3.8923 185.7919 90.5900 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.06 0.00 0.41 0.00 0.00 0.00 0.44 0.00 2 7 -0.25 0.53 0.13 0.18 0.19 0.00 0.35 -0.09 0.00 3 7 0.25 0.53 0.13 0.18 -0.19 0.00 -0.35 -0.09 0.00 4 17 0.00 -0.24 -0.29 -0.07 0.00 0.00 0.00 -0.18 -0.19 5 17 0.00 -0.14 0.22 -0.07 0.00 0.00 0.00 -0.18 0.19 6 15 -0.02 0.01 0.00 0.20 0.08 0.00 0.35 0.04 0.00 7 15 0.02 0.01 0.00 0.20 -0.08 0.00 -0.35 0.04 0.00 8 17 0.09 -0.01 -0.10 -0.17 0.09 0.23 -0.12 0.04 0.13 9 17 0.05 0.00 0.07 -0.16 0.09 -0.24 -0.12 0.04 -0.13 10 17 -0.04 -0.05 0.01 -0.04 -0.33 0.01 -0.03 -0.10 0.00 11 17 0.04 -0.05 0.01 -0.04 0.33 -0.01 0.03 -0.10 0.00 12 17 -0.09 -0.01 -0.10 -0.17 -0.09 -0.23 0.12 0.04 0.13 13 17 -0.05 0.00 0.07 -0.16 -0.09 0.24 0.12 0.04 -0.13 25 26 27 A A A Frequencies -- 539.9276 554.6251 555.5334 Red. masses -- 31.9140 30.5795 30.8969 Frc consts -- 5.4815 5.5422 5.6180 IR Inten -- 17.9672 0.2171 50.1870 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.58 0.00 0.00 0.00 -0.01 0.00 0.00 2 7 0.00 0.00 -0.05 0.00 -0.01 -0.20 0.06 -0.17 0.01 3 7 0.00 0.00 -0.05 0.00 0.01 0.20 0.06 0.17 -0.01 4 17 0.00 -0.12 -0.19 0.01 0.00 0.00 0.01 0.00 0.00 5 17 0.00 0.12 -0.19 -0.01 0.00 0.00 0.01 0.00 0.00 6 15 0.00 0.00 -0.45 -0.01 0.03 0.58 -0.21 0.55 -0.04 7 15 0.00 0.00 -0.45 -0.01 -0.03 -0.58 -0.21 -0.55 0.04 8 17 -0.09 0.06 0.16 0.11 -0.08 -0.21 0.07 -0.07 -0.09 9 17 0.09 -0.05 0.17 -0.10 0.06 -0.21 0.08 -0.07 0.11 10 17 0.00 0.00 0.02 0.00 -0.01 -0.03 0.01 -0.29 0.01 11 17 0.00 0.00 0.02 0.00 0.01 0.03 0.01 0.29 -0.01 12 17 0.09 0.06 0.16 0.11 0.08 0.21 0.07 0.07 0.09 13 17 -0.09 -0.05 0.17 -0.10 -0.06 0.21 0.08 0.07 -0.11 28 29 30 A A A Frequencies -- 562.8220 581.5414 739.7719 Red. masses -- 30.5303 27.6425 28.0460 Frc consts -- 5.6980 5.5079 9.0431 IR Inten -- 309.2130 552.5025 88.0113 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 -0.01 0.00 0.00 0.00 0.58 0.00 0.64 0.00 2 7 0.13 -0.16 0.00 0.00 0.00 -0.34 0.01 -0.30 0.00 3 7 -0.13 -0.16 0.00 0.00 0.00 -0.34 -0.01 -0.30 0.00 4 17 0.00 -0.01 -0.01 0.00 -0.10 -0.18 0.00 -0.07 -0.07 5 17 0.00 -0.01 0.00 0.00 0.09 -0.18 0.00 -0.07 0.07 6 15 -0.11 0.57 0.00 0.00 0.00 0.36 -0.42 -0.12 0.00 7 15 0.11 0.57 0.00 0.00 0.00 0.36 0.42 -0.12 0.00 8 17 0.06 -0.07 -0.08 0.06 -0.04 -0.12 0.05 -0.01 -0.04 9 17 0.05 -0.06 0.08 -0.06 0.04 -0.13 0.05 -0.01 0.04 10 17 0.00 -0.30 0.01 0.00 0.00 -0.02 0.02 0.04 0.00 11 17 0.00 -0.30 0.00 0.00 0.00 -0.02 -0.02 0.04 0.00 12 17 -0.06 -0.07 -0.08 -0.06 -0.04 -0.12 -0.05 -0.01 -0.04 13 17 -0.05 -0.06 0.08 0.06 0.04 -0.13 -0.05 -0.01 0.04 31 32 33 A A A Frequencies -- 825.3363 1439.3049 1502.2355 Red. masses -- 30.6911 15.6033 15.2739 Frc consts -- 12.3175 19.0446 20.3085 IR Inten -- 3.6394 3615.9322 616.7771 Atom AN X Y Z X Y Z X Y Z 1 15 0.72 0.00 0.00 -0.22 0.00 0.00 0.00 -0.12 0.00 2 7 0.06 -0.08 0.00 0.60 0.30 0.00 0.62 0.28 0.00 3 7 0.06 0.08 0.00 0.60 -0.30 0.00 -0.62 0.28 0.00 4 17 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 5 17 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 6 15 -0.45 -0.17 0.00 -0.15 -0.05 0.00 -0.16 -0.06 0.00 7 15 -0.45 0.17 0.00 -0.15 0.05 0.00 0.16 -0.06 0.00 8 17 0.03 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 9 17 0.03 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 10 17 0.02 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 17 0.02 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 17 0.03 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 13 17 0.03 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 15 and mass 30.97376 Atom 2 has atomic number 7 and mass 14.00307 Atom 3 has atomic number 7 and mass 14.00307 Atom 4 has atomic number 17 and mass 34.96885 Atom 5 has atomic number 17 and mass 34.96885 Atom 6 has atomic number 15 and mass 30.97376 Atom 7 has atomic number 15 and mass 30.97376 Atom 8 has atomic number 17 and mass 34.96885 Atom 9 has atomic number 17 and mass 34.96885 Atom 10 has atomic number 17 and mass 34.96885 Atom 11 has atomic number 17 and mass 34.96885 Atom 12 has atomic number 17 and mass 34.96885 Atom 13 has atomic number 17 and mass 34.96885 Molecular mass: 400.67826 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 4884.20626******************** X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.01773 0.00652 0.00612 Rotational constants (GHZ): 0.36951 0.13593 0.12761 Zero-point vibrational energy 71952.2 (Joules/Mol) 17.19700 (Kcal/Mol) Warning -- explicit consideration of 29 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 4.35 5.48 26.61 41.60 44.63 (Kelvin) 55.84 180.50 180.89 201.78 213.58 226.69 271.77 277.91 286.60 335.19 351.10 355.84 462.90 465.96 492.97 543.31 543.76 564.38 669.45 776.83 797.98 799.29 809.77 836.71 1064.37 1187.47 2070.84 2161.38 Zero-point correction= 0.027405 (Hartree/Particle) Thermal correction to Energy= 0.045632 Thermal correction to Enthalpy= 0.046576 Thermal correction to Gibbs Free Energy= -0.029402 Sum of electronic and zero-point Energies= -1253.046828 Sum of electronic and thermal Energies= -1253.028601 Sum of electronic and thermal Enthalpies= -1253.027657 Sum of electronic and thermal Free Energies= -1253.103635 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 28.635 56.145 159.910 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.855 Rotational 0.889 2.981 35.171 Vibrational 26.857 50.184 80.884 Vibration 1 0.592 1.987 10.386 Vibration 2 0.593 1.987 9.931 Vibration 3 0.593 1.986 6.789 Vibration 4 0.593 1.984 5.903 Vibration 5 0.594 1.984 5.763 Vibration 6 0.594 1.981 5.319 Vibration 7 0.610 1.928 3.015 Vibration 8 0.611 1.927 3.010 Vibration 9 0.615 1.913 2.801 Vibration 10 0.618 1.904 2.692 Vibration 11 0.621 1.894 2.579 Vibration 12 0.633 1.855 2.239 Vibration 13 0.635 1.849 2.197 Vibration 14 0.637 1.841 2.140 Vibration 15 0.654 1.790 1.856 Vibration 16 0.659 1.773 1.773 Vibration 17 0.661 1.767 1.750 Vibration 18 0.707 1.632 1.301 Vibration 19 0.708 1.628 1.291 Vibration 20 0.722 1.590 1.200 Vibration 21 0.748 1.518 1.049 Vibration 22 0.748 1.517 1.047 Vibration 23 0.760 1.487 0.992 Vibration 24 0.823 1.327 0.751 Vibration 25 0.895 1.162 0.565 Vibration 26 0.910 1.130 0.535 Vibration 27 0.911 1.128 0.533 Vibration 28 0.919 1.112 0.518 Vibration 29 0.938 1.071 0.483 Q Log10(Q) Ln(Q) Total Bot 0.334238D+14 13.524056 31.140290 Total V=0 0.134749D+27 26.129526 60.165458 Vib (Bot) 0.978009D-02 -2.009657 -4.627406 Vib (Bot) 1 0.684759D+02 1.835538 4.226482 Vib (Bot) 2 0.544539D+02 1.736029 3.997354 Vib (Bot) 3 0.111994D+02 1.049194 2.415858 Vib (Bot) 4 0.716095D+01 0.854970 1.968642 Vib (Bot) 5 0.667428D+01 0.824404 1.898261 Vib (Bot) 6 0.533202D+01 0.726892 1.673730 Vib (Bot) 7 0.162686D+01 0.211349 0.486650 Vib (Bot) 8 0.162324D+01 0.210383 0.484424 Vib (Bot) 9 0.144975D+01 0.161293 0.371391 Vib (Bot) 10 0.136658D+01 0.135634 0.312309 Vib (Bot) 11 0.128410D+01 0.108597 0.250055 Vib (Bot) 12 0.106000D+01 0.025304 0.058265 Vib (Bot) 13 0.103495D+01 0.014921 0.034356 Vib (Bot) 14 0.100129D+01 0.000562 0.001294 Vib (Bot) 15 0.844329D+00 -0.073488 -0.169213 Vib (Bot) 16 0.802027D+00 -0.095811 -0.220613 Vib (Bot) 17 0.790147D+00 -0.102292 -0.235536 Vib (Bot) 18 0.583672D+00 -0.233831 -0.538416 Vib (Bot) 19 0.579105D+00 -0.237242 -0.546271 Vib (Bot) 20 0.541039D+00 -0.266771 -0.614263 Vib (Bot) 21 0.479599D+00 -0.319122 -0.734805 Vib (Bot) 22 0.479102D+00 -0.319572 -0.735841 Vib (Bot) 23 0.456938D+00 -0.340143 -0.783208 Vib (Bot) 24 0.363950D+00 -0.438958 -1.010739 Vib (Bot) 25 0.293457D+00 -0.532455 -1.226023 Vib (Bot) 26 0.281695D+00 -0.550221 -1.266931 Vib (Bot) 27 0.280987D+00 -0.551313 -1.269446 Vib (Bot) 28 0.275389D+00 -0.560053 -1.289570 Vib (Bot) 29 0.261627D+00 -0.582318 -1.340836 Vib (V=0) 0.394288D+11 10.595813 24.397762 Vib (V=0) 1 0.689777D+02 1.838709 4.233784 Vib (V=0) 2 0.549562D+02 1.740016 4.006536 Vib (V=0) 3 0.117105D+02 1.068577 2.460488 Vib (V=0) 4 0.767838D+01 0.885270 2.038409 Vib (V=0) 5 0.719298D+01 0.856909 1.973105 Vib (V=0) 6 0.585541D+01 0.767558 1.767367 Vib (V=0) 7 0.220196D+01 0.342809 0.789347 Vib (V=0) 8 0.219850D+01 0.342127 0.787776 Vib (V=0) 9 0.203355D+01 0.308255 0.709783 Vib (V=0) 10 0.195517D+01 0.291186 0.670480 Vib (V=0) 11 0.187801D+01 0.273697 0.630211 Vib (V=0) 12 0.167200D+01 0.223237 0.514022 Vib (V=0) 13 0.164940D+01 0.217327 0.500413 Vib (V=0) 14 0.161919D+01 0.209298 0.481927 Vib (V=0) 15 0.148127D+01 0.170634 0.392900 Vib (V=0) 16 0.144512D+01 0.159903 0.368190 Vib (V=0) 17 0.143506D+01 0.156869 0.361205 Vib (V=0) 18 0.126855D+01 0.103308 0.237876 Vib (V=0) 19 0.126509D+01 0.102121 0.235143 Vib (V=0) 20 0.123670D+01 0.092264 0.212445 Vib (V=0) 21 0.119283D+01 0.076579 0.176330 Vib (V=0) 22 0.119249D+01 0.076454 0.176042 Vib (V=0) 23 0.117734D+01 0.070903 0.163259 Vib (V=0) 24 0.111843D+01 0.048610 0.111929 Vib (V=0) 25 0.107976D+01 0.033326 0.076735 Vib (V=0) 26 0.107389D+01 0.030961 0.071289 Vib (V=0) 27 0.107355D+01 0.030820 0.070966 Vib (V=0) 28 0.107082D+01 0.029718 0.068428 Vib (V=0) 29 0.106431D+01 0.027069 0.062329 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.315245D+09 8.498649 19.568862 Rotational 0.108409D+08 7.035064 16.198834 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000000517 -0.000001773 0.000000183 2 7 0.000000900 0.000000635 -0.000001661 3 7 0.000000556 -0.000000940 -0.000001153 4 17 -0.000000387 0.000000346 0.000003586 5 17 0.000000004 0.000001749 -0.000000924 6 15 -0.000001595 0.000000083 -0.000002106 7 15 0.000001880 0.000003909 -0.000000158 8 17 -0.000001305 0.000000242 0.000002029 9 17 0.000000835 0.000000072 0.000000741 10 17 0.000000119 -0.000000889 0.000000007 11 17 -0.000000073 -0.000002632 -0.000000685 12 17 -0.000000731 -0.000000391 -0.000000625 13 17 -0.000000720 -0.000000412 0.000000767 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003909 RMS 0.000001344 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 P 0.000001( 1) -0.000002( 14) 0.000000( 27) 2 N 0.000001( 2) 0.000001( 15) -0.000002( 28) 3 N 0.000001( 3) -0.000001( 16) -0.000001( 29) 4 Cl 0.000000( 4) 0.000000( 17) 0.000004( 30) 5 Cl 0.000000( 5) 0.000002( 18) -0.000001( 31) 6 P -0.000002( 6) 0.000000( 19) -0.000002( 32) 7 P 0.000002( 7) 0.000004( 20) 0.000000( 33) 8 Cl -0.000001( 8) 0.000000( 21) 0.000002( 34) 9 Cl 0.000001( 9) 0.000000( 22) 0.000001( 35) 10 Cl 0.000000( 10) -0.000001( 23) 0.000000( 36) 11 Cl 0.000000( 11) -0.000003( 24) -0.000001( 37) 12 Cl -0.000001( 12) 0.000000( 25) -0.000001( 38) 13 Cl -0.000001( 13) 0.000000( 26) 0.000001( 39) ------------------------------------------------------------------------ Internal Forces: Max 0.000003909 RMS 0.000001344 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- 0.00001 0.00002 0.00041 0.00092 0.00099 Eigenvalues --- 0.00166 0.02016 0.02057 0.02589 0.02894 Eigenvalues --- 0.03082 0.04129 0.04223 0.04536 0.06878 Eigenvalues --- 0.06974 0.07497 0.08565 0.08796 0.09950 Eigenvalues --- 0.11106 0.14939 0.18685 0.24192 0.35201 Eigenvalues --- 0.36229 0.36432 0.37322 0.37934 0.60817 Eigenvalues --- 0.79581 1.33633 1.43225 Angle between quadratic step and forces= 84.49 degrees. Linear search not attempted -- first point. TrRot= -0.000001 0.000000 0.000017 0.000000 -0.000002 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 Y1 -1.70060 0.00000 0.00000 0.00000 0.00000 -1.70060 Z1 -0.00279 0.00000 0.00000 0.00575 0.00577 0.00298 X2 2.47291 0.00000 0.00000 -0.00005 -0.00005 2.47287 Y2 -0.06770 0.00000 0.00000 0.00008 0.00008 -0.06762 Z2 -0.00759 0.00000 0.00000 0.00128 0.00130 -0.00629 X3 -2.47281 0.00000 0.00000 -0.00004 -0.00004 -2.47285 Y3 -0.06750 0.00000 0.00000 -0.00010 -0.00010 -0.06760 Z3 -0.00738 0.00000 0.00000 0.00103 0.00104 -0.00634 X4 -0.00016 0.00000 0.00000 0.00020 0.00021 0.00005 Y4 -4.09181 0.00000 0.00000 -0.00884 -0.00884 -4.10066 Z4 -3.08449 0.00000 0.00000 0.01257 0.01259 -3.07190 X5 0.00000 0.00000 0.00000 -0.00005 -0.00006 -0.00006 Y5 -4.07546 0.00000 0.00000 0.00888 0.00888 -4.06658 Z5 3.09219 0.00000 0.00000 0.01248 0.01250 3.10469 X6 5.22074 0.00000 0.00000 -0.00002 -0.00002 5.22072 Y6 0.85339 0.00000 0.00000 0.00001 0.00001 0.85340 Z6 -0.00194 0.00000 0.00000 -0.00245 -0.00242 -0.00435 X7 -5.22070 0.00000 0.00000 -0.00001 -0.00001 -5.22071 Y7 0.85343 0.00000 0.00000 -0.00001 -0.00001 0.85342 Z7 -0.00191 0.00000 0.00000 -0.00282 -0.00282 -0.00473 X8 7.28430 0.00000 0.00000 -0.00792 -0.00791 7.27639 Y8 -0.36616 0.00000 0.00000 0.00937 0.00937 -0.35678 Z8 -3.05852 0.00000 0.00000 -0.01147 -0.01144 -3.06996 X9 7.22885 0.00000 0.00000 0.00807 0.00806 7.23691 Y9 -0.24831 0.00000 0.00000 -0.00966 -0.00966 -0.25797 Z9 3.13528 0.00000 0.00000 -0.01098 -0.01095 3.12434 X10 5.40427 0.00000 0.00000 -0.00014 -0.00014 5.40413 Y10 4.72321 0.00000 0.00000 0.00023 0.00023 4.72344 Z10 -0.07452 0.00000 0.00000 0.00909 0.00912 -0.06540 X11 -5.40431 0.00000 0.00000 0.00022 0.00022 -5.40409 Y11 4.72337 0.00000 0.00000 0.00012 0.00012 4.72349 Z11 -0.06799 0.00000 0.00000 0.00490 0.00490 -0.06309 X12 -7.28206 0.00000 0.00000 0.00684 0.00684 -7.27522 Y12 -0.36102 0.00000 0.00000 0.00642 0.00642 -0.35460 Z12 -3.06197 0.00000 0.00000 -0.00997 -0.00997 -3.07195 X13 -7.23095 0.00000 0.00000 -0.00711 -0.00711 -7.23807 Y13 -0.25364 0.00000 0.00000 -0.00651 -0.00651 -0.26014 Z13 3.13205 0.00000 0.00000 -0.00964 -0.00964 3.12241 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.012587 0.001800 NO RMS Displacement 0.006328 0.001200 NO Predicted change in Energy=-1.592943D-08 Optimization completed on the basis of negligible forces. -- Stationary point found. 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18123,0.00043520,-0.00102226,0.00120241,-0.00165720,-0.00070846,-0.000 34220,0.04646455,0.02612421,-0.09692500,0.00020208,0.00003815,-0.00007 600,0.00033552,0.00000401,0.00028905,0.00011173,0.00012182,0.00002906, 0.00300315,0.00249106,-0.00136696,0.00436329,0.00266005,-0.01417197,-0 .05761492,-0.03270386,0.11127081||-0.00000052,0.00000177,-0.00000018,- 0.00000090,-0.00000064,0.00000166,-0.00000056,0.00000094,0.00000115,0. 00000039,-0.00000035,-0.00000359,0.,-0.00000175,0.00000092,0.00000159, -0.00000008,0.00000211,-0.00000188,-0.00000391,0.00000016,0.00000130,- 0.00000024,-0.00000203,-0.00000084,-0.00000007,-0.00000074,-0.00000012 ,0.00000089,0.,0.00000007,0.00000263,0.00000068,0.00000073,0.00000039, 0.00000062,0.00000072,0.00000041,-0.00000077|||@ A people that values its privileges above its principles soon loses both. -- Dwight D. Eisenhower Job cpu time: 0 days 0 hours 17 minutes 51.0 seconds. File lengths (MBytes): RWF= 90 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 03 at Mon Mar 14 15:50:41 2011.